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Fixed dimensions in cholesky

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Anthony Scemama 2023-05-04 16:37:00 +02:00
parent 5fd6574601
commit e71d81aaef
2 changed files with 16 additions and 13 deletions
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27
devel/trexio/export_trexio_routines.irp.f
View File

@ -322,6 +322,9 @@ subroutine export_trexio
! Two-e AO integrals - Cholesky ! Two-e AO integrals - Cholesky
! ----------------------------- ! -----------------------------
integer(4) :: chol_index(3,BUFSIZE)
double precision :: chol_buffer(BUFSIZE)
if (export_ao_two_e_ints_cholesky) then if (export_ao_two_e_ints_cholesky) then
print *, 'AO two-e integrals Cholesky' print *, 'AO two-e integrals Cholesky'
@ -336,12 +339,12 @@ subroutine export_trexio
integral = cholesky_ao(i,j,k) integral = cholesky_ao(i,j,k)
if (integral == 0.d0) cycle if (integral == 0.d0) cycle
icount += 1_8 icount += 1_8
eri_buffer(icount) = integral chol_buffer(icount) = integral
eri_index(1,icount) = i chol_index(1,icount) = i
eri_index(2,icount) = j chol_index(2,icount) = j
eri_index(3,icount) = k chol_index(3,icount) = k
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -351,7 +354,7 @@ subroutine export_trexio
end do end do
if (icount > 0_8) then if (icount > 0_8) then
rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_ao_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if
@ -459,12 +462,12 @@ subroutine export_trexio
integral = cholesky_mo(i,j,k) integral = cholesky_mo(i,j,k)
if (integral == 0.d0) cycle if (integral == 0.d0) cycle
icount += 1_8 icount += 1_8
eri_buffer(icount) = integral chol_buffer(icount) = integral
eri_index(1,icount) = i chol_index(1,icount) = i
eri_index(2,icount) = j chol_index(2,icount) = j
eri_index(3,icount) = k chol_index(3,icount) = k
if (icount == BUFSIZE) then if (icount == BUFSIZE) then
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
offset += icount offset += icount
icount = 0_8 icount = 0_8
@ -474,7 +477,7 @@ subroutine export_trexio
end do end do
if (icount > 0_8) then if (icount > 0_8) then
rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, eri_index, eri_buffer) rc = trexio_write_mo_2e_int_eri_cholesky(f, offset, icount, chol_index, chol_buffer)
call trexio_assert(rc, TREXIO_SUCCESS) call trexio_assert(rc, TREXIO_SUCCESS)
end if end if
end if end if

2
devel/trexio/install
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@ -16,7 +16,7 @@ scripts_list="qp_import_trexio.py"
# ${QP_ROOT}/scripts/ directory. # ${QP_ROOT}/scripts/ directory.
for i in $scripts_list for i in $scripts_list
do do
find ${QP_ROOT}/scripts/$i -type l -delete find ${QP_ROOT}/scripts/$i -type l -delete 2> /dev/null
done done
# Create symlink in scripts # Create symlink in scripts